![CAS 121068-03-9 1,2-BENZENEDICARBONITRILE, 4-[(2,2,3,3,4,4,5,5-OCTAFLUOROPENTYL)OXY] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/121068-03-9.gif)
CAS RN: 121068-03-9
1,2-BENZENEDICARBONITRILE, 4-[(2,2,3,3,4,4,5,5-OCTAFLUOROPENTYL)OXY]
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250212 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS121068-03-9
- Purity/Analytical Methods: >99.0%
121068-03-9 / 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile
4-((2,2,3,3,4,4,5,5-Octafluoropentyl)oxy)phthalonitrile | 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile | 1,2-Benzenedicarbonitrile, 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]
Basic Information
CAS
121068-03-9
Multi CAS
No
Molecular Formula
C13H6F8N2O
Molecular Weight
358.190000
Exact Mass
358.035238
SMILES
C1=CC(=C(C=C1OCC(C(C(C(F)F)(F)F)(F)F)(F)F)C#N)C#N
InChI
InChI=1S/C13H6F8N2O/c14-10(15)12(18,19)13(20,21)11(16,17)6-24-9-2-1-7(4-22)8(3-9)5-23/h1-3,10H,6H2
InChIKey
REFYBJOBGWSSOH-UHFFFAOYSA-N
Synonyms
4-((2,2,3,3,4,4,5,5-Octafluoropentyl)oxy)phthalonitrile
4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile
1,2-Benzenedicarbonitrile, 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]
4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]phthalonitrile
MFCD00857608
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
62.21
TPSA
56.81
LogP / Solubility
WLOGP
3.98
MLOGP
3.52
XLogP3
4.2
Consensus LogP
3.9
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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